REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3e6p_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.141 176.117 0.040 0.000 1.063 16 I CA 0.000 61.324 61.300 0.041 0.000 1.566 16 I CB 0.000 38.006 38.000 0.010 0.000 1.214 17 V N 6.220 126.164 119.914 0.051 0.000 2.465 17 V HA 0.390 4.510 4.120 0.001 0.000 0.279 17 V C 0.945 177.069 176.094 0.049 0.000 1.045 17 V CA -0.219 62.108 62.300 0.046 0.000 0.938 17 V CB 1.053 32.904 31.823 0.047 0.000 0.986 17 V HN 0.844 nan 8.190 nan 0.000 0.467 18 E N 1.440 121.662 120.200 0.038 0.000 2.637 18 E HA -0.176 4.174 4.350 0.001 0.000 0.265 18 E C 0.563 177.187 176.600 0.040 0.000 1.073 18 E CA 0.999 57.420 56.400 0.037 0.000 0.778 18 E CB -1.286 28.440 29.700 0.043 0.000 1.362 18 E HN 0.997 nan 8.360 nan 0.000 0.413 19 G N -0.038 108.780 108.800 0.030 0.000 2.583 19 G HA2 0.680 4.640 3.960 0.001 0.000 0.280 19 G HA3 0.680 4.640 3.960 0.001 0.000 0.280 19 G C 0.015 174.920 174.900 0.008 0.000 1.376 19 G CA 0.327 45.439 45.100 0.021 0.000 1.043 19 G HN 0.278 nan 8.290 nan 0.000 0.538 20 S N -1.246 114.453 115.700 -0.003 0.000 2.667 20 S HA 0.519 4.989 4.470 0.001 0.000 0.292 20 S C -1.376 173.212 174.600 -0.020 0.000 1.126 20 S CA -0.865 57.332 58.200 -0.005 0.000 0.881 20 S CB 1.938 65.139 63.200 0.002 0.000 1.132 20 S HN 0.369 nan 8.310 nan 0.000 0.492 21 D N 1.620 122.014 120.400 -0.010 0.000 2.455 21 D HA 0.480 5.120 4.640 0.001 0.000 0.241 21 D C 0.566 176.872 176.300 0.010 0.000 1.138 21 D CA 0.461 54.456 54.000 -0.008 0.000 0.877 21 D CB 0.695 41.512 40.800 0.028 0.000 1.187 21 D HN 0.846 nan 8.370 nan 0.000 0.451 22 A N 2.800 125.629 122.820 0.015 0.000 2.406 22 A HA 0.150 4.470 4.320 0.001 0.000 0.243 22 A C 0.576 178.219 177.584 0.098 0.000 1.082 22 A CA -0.272 51.782 52.037 0.029 0.000 0.786 22 A CB 0.267 19.260 19.000 -0.010 0.000 1.029 22 A HN 0.557 nan 8.150 nan 0.000 0.495 23 E N 0.278 120.470 120.200 -0.013 0.000 2.374 23 E HA 0.231 4.582 4.350 0.001 0.000 0.260 23 E C -0.290 176.217 176.600 -0.155 0.000 1.101 23 E CA -0.676 55.685 56.400 -0.065 0.000 0.907 23 E CB 0.519 30.176 29.700 -0.071 0.000 1.014 23 E HN 0.450 nan 8.360 nan 0.000 0.427 24 I N 1.838 122.266 120.570 -0.236 0.000 2.668 24 I HA -0.035 4.136 4.170 0.001 0.000 0.285 24 I C 1.482 177.529 176.117 -0.116 0.000 1.168 24 I CA 0.982 62.125 61.300 -0.262 0.000 1.424 24 I CB -0.563 37.328 38.000 -0.182 0.000 1.377 24 I HN 0.897 nan 8.210 nan 0.000 0.560 25 G N 5.545 114.303 108.800 -0.071 0.000 2.168 25 G HA2 -0.347 3.614 3.960 0.001 0.000 0.257 25 G HA3 -0.347 3.614 3.960 0.001 0.000 0.257 25 G C 1.008 175.747 174.900 -0.269 0.000 0.997 25 G CA 0.697 45.733 45.100 -0.106 0.000 0.708 25 G HN 0.629 nan 8.290 nan 0.000 0.520 26 M N -0.114 119.316 119.600 -0.283 0.000 2.288 26 M HA 0.160 4.640 4.480 0.001 0.000 0.266 26 M C 1.577 177.505 176.300 -0.620 0.000 1.072 26 M CA 1.829 56.912 55.300 -0.362 0.000 1.132 26 M CB 0.283 32.730 32.600 -0.255 0.000 1.386 26 M HN 0.479 nan 8.290 nan 0.000 0.432 27 S N 0.752 116.062 115.700 -0.650 0.000 2.158 27 S HA 0.348 4.818 4.470 0.001 0.000 0.160 27 S C -2.102 171.843 174.600 -1.092 0.000 1.693 27 S CA -1.403 56.165 58.200 -1.052 0.000 1.251 27 S CB 0.607 63.445 63.200 -0.604 0.000 1.153 27 S HN 0.168 nan 8.310 nan 0.000 0.439 28 P HA 0.131 nan 4.420 nan 0.000 0.245 28 P C 0.432 177.555 177.300 -0.295 0.000 1.212 28 P CA 0.143 62.912 63.100 -0.552 0.000 0.774 28 P CB -0.424 31.038 31.700 -0.397 0.000 0.999 29 W N -1.078 120.215 121.300 -0.010 0.000 3.220 29 W HA 0.440 5.100 4.660 0.000 0.000 0.328 29 W C 0.580 177.130 176.519 0.051 0.000 1.205 29 W CA -0.613 56.738 57.345 0.010 0.000 1.773 29 W CB -1.268 28.189 29.460 -0.005 0.000 1.086 29 W HN -0.158 nan 8.180 nan 0.000 0.622 30 Q N 2.200 122.030 119.800 0.049 0.000 2.337 30 Q HA 0.354 4.694 4.340 0.001 0.000 0.270 30 Q C -0.765 175.388 176.000 0.255 0.000 1.002 30 Q CA 0.195 56.092 55.803 0.158 0.000 0.888 30 Q CB 1.078 29.806 28.738 -0.016 0.000 1.222 30 Q HN 0.097 nan 8.270 nan 0.000 0.400 31 V N 5.437 125.536 119.914 0.310 0.000 2.680 31 V HA 0.443 4.564 4.120 0.001 0.000 0.309 31 V C -0.431 175.888 176.094 0.375 0.000 1.052 31 V CA -0.901 61.577 62.300 0.297 0.000 0.908 31 V CB 1.909 33.865 31.823 0.221 0.000 1.001 31 V HN 0.966 nan 8.190 nan 0.000 0.431 32 M N 4.460 124.206 119.600 0.243 0.000 2.205 32 M HA 0.603 5.083 4.480 0.001 0.000 0.344 32 M C -1.709 174.667 176.300 0.127 0.000 1.085 32 M CA -0.655 54.725 55.300 0.134 0.000 1.001 32 M CB 1.302 33.726 32.600 -0.293 0.000 1.626 32 M HN 0.571 nan 8.290 nan 0.000 0.442 33 L N 5.760 127.075 121.223 0.154 0.000 2.289 33 L HA 0.576 4.916 4.340 0.001 0.000 0.285 33 L C -1.678 175.290 176.870 0.165 0.000 1.049 33 L CA 0.224 55.146 54.840 0.136 0.000 0.804 33 L CB 1.308 43.426 42.059 0.098 0.000 1.195 33 L HN 0.724 nan 8.230 nan 0.000 0.428 34 F N 4.246 124.177 119.950 -0.032 0.000 2.573 34 F HA 0.525 5.053 4.527 0.001 0.000 0.316 34 F C 0.183 175.957 175.800 -0.045 0.000 1.148 34 F CA -0.710 57.258 58.000 -0.054 0.000 0.940 34 F CB 1.280 40.230 39.000 -0.083 0.000 1.214 34 F HN 0.468 nan 8.300 nan 0.000 0.448 35 R N 1.578 121.822 120.500 -0.427 0.000 2.811 35 R HA 0.384 4.724 4.340 0.001 0.000 0.237 35 R C -0.309 175.880 176.300 -0.185 0.000 1.231 35 R CA -0.348 55.594 56.100 -0.263 0.000 1.070 35 R CB 0.728 30.851 30.300 -0.295 0.000 1.126 35 R HN 0.619 nan 8.270 nan 0.000 0.540 36 S N 1.230 116.902 115.700 -0.047 0.000 2.510 36 S HA 0.202 4.672 4.470 0.001 0.000 0.279 36 S C -1.985 172.574 174.600 -0.067 0.000 1.284 36 S CA -1.464 56.707 58.200 -0.048 0.000 1.059 36 S CB 0.433 63.617 63.200 -0.026 0.000 0.901 36 S HN 0.348 nan 8.310 nan 0.000 0.491 37 P HA 0.101 nan 4.420 nan 0.000 0.269 37 P C -0.835 176.379 177.300 -0.144 0.000 1.215 37 P CA -0.357 62.694 63.100 -0.081 0.000 0.780 37 P CB 0.379 32.035 31.700 -0.074 0.000 0.898 38 Q N 1.732 121.467 119.800 -0.108 0.000 2.271 38 Q HA 0.146 4.486 4.340 0.001 0.000 0.273 38 Q C 0.079 175.826 176.000 -0.421 0.000 1.051 38 Q CA 0.864 56.571 55.803 -0.160 0.000 0.901 38 Q CB 0.763 29.597 28.738 0.160 0.000 1.174 38 Q HN 0.539 nan 8.270 nan 0.000 0.385 39 E N 2.862 122.367 120.200 -1.159 0.000 2.597 39 E HA 0.144 4.494 4.350 0.001 0.000 0.310 39 E C -1.635 174.381 176.600 -0.973 0.000 0.970 39 E CA -0.479 55.471 56.400 -0.750 0.000 0.819 39 E CB 1.371 30.831 29.700 -0.401 0.000 1.267 39 E HN 0.557 nan 8.360 nan 0.000 0.411 40 L N 5.601 126.578 121.223 -0.411 0.000 2.455 40 L HA 0.182 4.523 4.340 0.001 0.000 0.272 40 L C -0.003 176.797 176.870 -0.116 0.000 1.174 40 L CA 0.141 54.910 54.840 -0.119 0.000 0.869 40 L CB 0.355 42.441 42.059 0.044 0.000 1.130 40 L HN 0.795 nan 8.230 nan 0.000 0.474 41 L N 4.362 125.547 121.223 -0.063 0.000 2.286 41 L HA 0.223 4.563 4.340 0.001 0.000 0.203 41 L C 0.485 177.376 176.870 0.035 0.000 1.068 41 L CA 0.143 54.964 54.840 -0.030 0.000 0.811 41 L CB 0.385 42.420 42.059 -0.040 0.000 0.989 41 L HN 0.671 nan 8.230 nan 0.000 0.467 42 c N -2.220 116.429 118.600 0.082 0.000 3.211 42 c HA 0.573 5.143 4.570 0.001 0.000 0.350 42 c C 0.168 174.372 174.090 0.190 0.000 1.413 42 c CA -0.849 55.545 56.329 0.109 0.000 1.203 42 c CB 0.961 43.490 42.510 0.033 0.000 1.506 42 c HN 0.432 nan 8.230 nan 0.000 0.448 43 G N -0.065 108.859 108.800 0.206 0.000 2.705 43 G HA2 0.965 4.925 3.960 0.001 0.000 0.299 43 G HA3 0.965 4.925 3.960 0.001 0.000 0.299 43 G C -0.758 174.264 174.900 0.204 0.000 1.315 43 G CA 0.300 45.563 45.100 0.272 0.000 1.045 43 G HN 1.821 nan 8.290 nan 0.000 0.517 44 A N -1.271 121.685 122.820 0.226 0.000 2.483 44 A HA 0.809 5.129 4.320 0.001 0.000 0.294 44 A C -0.579 177.142 177.584 0.228 0.000 1.077 44 A CA 0.199 52.356 52.037 0.200 0.000 0.633 44 A CB 0.900 20.008 19.000 0.180 0.000 1.318 44 A HN 2.148 nan 8.150 nan 0.000 0.455 45 S N -0.568 115.264 115.700 0.220 0.000 2.540 45 S HA 0.664 5.135 4.470 0.001 0.000 0.275 45 S C -1.211 173.522 174.600 0.222 0.000 1.123 45 S CA -0.558 57.790 58.200 0.247 0.000 0.907 45 S CB 1.408 64.743 63.200 0.224 0.000 1.081 45 S HN 1.903 nan 8.310 nan 0.000 0.476 46 L N 3.766 125.135 121.223 0.243 0.000 2.278 46 L HA 0.540 4.880 4.340 0.001 0.000 0.287 46 L C 0.650 177.615 176.870 0.160 0.000 1.072 46 L CA -0.336 54.626 54.840 0.203 0.000 0.819 46 L CB 0.424 42.599 42.059 0.195 0.000 1.176 46 L HN 0.874 nan 8.230 nan 0.000 0.435 47 I N 1.086 121.749 120.570 0.156 0.000 4.070 47 I HA 0.365 4.536 4.170 0.001 0.000 0.328 47 I C 0.365 176.552 176.117 0.116 0.000 1.298 47 I CA 0.317 61.679 61.300 0.102 0.000 1.173 47 I CB 0.044 38.095 38.000 0.086 0.000 1.051 47 I HN 0.624 nan 8.210 nan 0.000 0.409 48 S N 0.539 116.357 115.700 0.197 0.000 2.724 48 S HA 0.174 4.644 4.470 0.001 0.000 0.278 48 S C 0.111 174.920 174.600 0.349 0.000 1.190 48 S CA 0.019 58.376 58.200 0.261 0.000 0.860 48 S CB 0.887 64.254 63.200 0.279 0.000 1.206 48 S HN 0.288 nan 8.310 nan 0.000 0.507 49 D N 0.136 120.764 120.400 0.380 0.000 2.378 49 D HA -0.100 4.540 4.640 0.001 0.000 0.222 49 D C 1.078 177.443 176.300 0.109 0.000 0.980 49 D CA 1.013 55.161 54.000 0.248 0.000 0.907 49 D CB -0.300 40.452 40.800 -0.081 0.000 0.899 49 D HN 0.770 nan 8.370 nan 0.000 0.527 50 R N -2.389 118.162 120.500 0.085 0.000 2.468 50 R HA 0.201 4.541 4.340 0.001 0.000 0.352 50 R C -1.048 175.081 176.300 -0.285 0.000 0.858 50 R CA -0.696 55.333 56.100 -0.118 0.000 1.108 50 R CB -0.680 29.476 30.300 -0.240 0.000 1.741 50 R HN -0.028 nan 8.270 nan 0.000 0.504 51 W N 1.073 122.374 121.300 0.003 0.000 2.702 51 W HA 0.620 5.280 4.660 0.000 0.000 0.331 51 W C -0.595 175.949 176.519 0.042 0.000 1.049 51 W CA -0.839 56.501 57.345 -0.007 0.000 1.230 51 W CB 2.252 31.688 29.460 -0.041 0.000 1.408 51 W HN -0.280 nan 8.180 nan 0.000 0.492 52 V N 4.490 124.602 119.914 0.330 0.000 2.540 52 V HA 0.397 4.518 4.120 0.001 0.000 0.302 52 V C -0.793 175.454 176.094 0.255 0.000 1.035 52 V CA -1.042 61.406 62.300 0.246 0.000 0.873 52 V CB 1.608 33.539 31.823 0.180 0.000 0.992 52 V HN 0.328 nan 8.190 nan 0.000 0.428 53 L N 4.229 125.583 121.223 0.220 0.000 2.325 53 L HA 0.828 5.169 4.340 0.001 0.000 0.279 53 L C 0.167 177.153 176.870 0.194 0.000 1.054 53 L CA 1.065 56.034 54.840 0.214 0.000 0.804 53 L CB 1.743 43.918 42.059 0.193 0.000 1.200 53 L HN 0.873 nan 8.230 nan 0.000 0.436 54 T N 2.454 117.118 114.554 0.182 0.000 2.671 54 T HA 0.794 5.144 4.350 0.001 0.000 0.300 54 T C -1.398 173.354 174.700 0.086 0.000 1.238 54 T CA -0.075 62.102 62.100 0.129 0.000 1.020 54 T CB 1.179 70.108 68.868 0.101 0.000 1.503 54 T HN 0.812 nan 8.240 nan 0.000 0.497 55 A N 0.673 123.496 122.820 0.005 0.000 2.331 55 A HA 0.714 5.035 4.320 0.001 0.000 0.283 55 A C 1.478 178.948 177.584 -0.190 0.000 1.142 55 A CA 0.268 52.269 52.037 -0.061 0.000 0.812 55 A CB 0.289 19.238 19.000 -0.085 0.000 1.074 55 A HN 1.173 nan 8.150 nan 0.000 0.497 56 A N 1.415 124.062 122.820 -0.290 0.000 1.940 56 A HA -0.181 4.140 4.320 0.001 0.000 0.219 56 A C 1.819 179.119 177.584 -0.474 0.000 1.176 56 A CA 1.859 53.587 52.037 -0.515 0.000 0.631 56 A CB -1.022 17.293 19.000 -1.141 0.000 0.814 56 A HN 1.108 nan 8.150 nan 0.000 0.446 57 H N -1.480 117.374 119.070 -0.360 0.000 2.521 57 H HA -0.080 4.477 4.556 0.001 0.000 0.286 57 H C 1.764 177.083 175.328 -0.015 0.000 1.034 57 H CA 1.372 57.390 56.048 -0.050 0.000 1.278 57 H CB -0.884 28.951 29.762 0.123 0.000 1.386 57 H HN 0.430 nan 8.280 nan 0.000 0.567 58 c N 1.183 119.479 118.600 -0.506 0.000 2.432 58 c HA 0.141 4.712 4.570 0.001 0.000 0.282 58 c C 1.500 175.528 174.090 -0.104 0.000 1.388 58 c CA -0.005 56.160 56.329 -0.274 0.000 1.777 58 c CB -0.934 41.434 42.510 -0.237 0.000 1.882 58 c HN 0.340 nan 8.230 nan 0.000 0.520 59 L N -0.026 121.144 121.223 -0.089 0.000 2.304 59 L HA 0.488 4.829 4.340 0.001 0.000 0.268 59 L C 0.636 177.492 176.870 -0.024 0.000 1.010 59 L CA -0.140 54.677 54.840 -0.039 0.000 0.813 59 L CB 1.268 43.315 42.059 -0.019 0.000 1.315 59 L HN 0.096 nan 8.230 nan 0.000 0.445 60 T N -3.553 110.994 114.554 -0.011 0.000 2.937 60 T HA 0.288 4.638 4.350 0.001 0.000 0.283 60 T C 0.731 175.427 174.700 -0.006 0.000 1.012 60 T CA -0.581 61.515 62.100 -0.007 0.000 0.997 60 T CB 1.407 70.270 68.868 -0.008 0.000 1.136 60 T HN 0.544 nan 8.240 nan 0.000 0.551 61 E N 0.684 120.880 120.200 -0.007 0.000 2.130 61 E HA -0.123 4.228 4.350 0.001 0.000 0.196 61 E C 1.746 178.344 176.600 -0.004 0.000 0.998 61 E CA 1.464 57.860 56.400 -0.007 0.000 0.806 61 E CB -0.251 29.441 29.700 -0.013 0.000 0.738 61 E HN 0.536 nan 8.360 nan 0.000 0.459 62 N N 0.522 119.219 118.700 -0.006 0.000 2.467 62 N HA -0.056 4.684 4.740 0.001 0.000 0.184 62 N C 0.351 175.858 175.510 -0.005 0.000 1.106 62 N CA 0.520 53.567 53.050 -0.005 0.000 0.892 62 N CB 0.191 38.674 38.487 -0.006 0.000 0.969 62 N HN 0.153 nan 8.380 nan 0.000 0.454 63 D N 0.170 120.566 120.400 -0.007 0.000 2.317 63 D HA 0.086 4.726 4.640 0.001 0.000 0.211 63 D C 0.558 176.854 176.300 -0.007 0.000 0.966 63 D CA 0.528 54.520 54.000 -0.013 0.000 0.876 63 D CB 0.677 41.465 40.800 -0.020 0.000 0.927 63 D HN 0.230 nan 8.370 nan 0.000 0.519 64 L N -0.008 121.219 121.223 0.007 0.000 2.323 64 L HA 0.500 4.841 4.340 0.001 0.000 0.265 64 L C -0.839 176.059 176.870 0.047 0.000 1.012 64 L CA -1.038 53.818 54.840 0.027 0.000 0.820 64 L CB 2.038 44.112 42.059 0.024 0.000 1.334 64 L HN -0.231 nan 8.230 nan 0.000 0.427 65 L N 1.048 122.323 121.223 0.086 0.000 2.371 65 L HA 0.683 5.024 4.340 0.001 0.000 0.262 65 L C -0.618 176.302 176.870 0.083 0.000 1.006 65 L CA -0.583 54.303 54.840 0.076 0.000 0.818 65 L CB 2.402 44.518 42.059 0.096 0.000 1.354 65 L HN 0.335 nan 8.230 nan 0.000 0.415 66 V N 0.622 120.569 119.914 0.055 0.000 2.513 66 V HA 0.734 4.855 4.120 0.001 0.000 0.299 66 V C -0.563 175.553 176.094 0.037 0.000 1.035 66 V CA -0.663 61.676 62.300 0.066 0.000 0.889 66 V CB 1.754 33.622 31.823 0.076 0.000 0.988 66 V HN 0.715 nan 8.190 nan 0.000 0.440 67 R N 4.998 125.515 120.500 0.027 0.000 2.439 67 R HA 0.717 5.058 4.340 0.001 0.000 0.310 67 R C -1.205 175.122 176.300 0.045 0.000 0.955 67 R CA -0.511 55.581 56.100 -0.012 0.000 0.853 67 R CB 2.120 32.344 30.300 -0.126 0.000 1.171 67 R HN 0.829 nan 8.270 nan 0.000 0.449 68 I N -0.403 120.209 120.570 0.071 0.000 2.740 68 I HA 0.419 4.590 4.170 0.001 0.000 0.303 68 I C 1.037 177.221 176.117 0.113 0.000 1.044 68 I CA -0.720 60.650 61.300 0.118 0.000 1.064 68 I CB 2.146 40.225 38.000 0.131 0.000 1.249 68 I HN 0.834 nan 8.210 nan 0.000 0.433 69 G N 2.694 111.576 108.800 0.137 0.000 2.143 69 G HA2 -0.214 3.746 3.960 0.001 0.000 0.249 69 G HA3 -0.214 3.746 3.960 0.001 0.000 0.249 69 G C 0.195 175.156 174.900 0.101 0.000 0.981 69 G CA -0.219 44.960 45.100 0.132 0.000 0.665 69 G HN 0.596 nan 8.290 nan 0.000 0.528 70 K N -1.311 119.185 120.400 0.159 0.000 2.120 70 K HA 0.568 4.888 4.320 0.001 0.000 0.245 70 K C 0.775 177.597 176.600 0.370 0.000 1.024 70 K CA 0.086 56.480 56.287 0.178 0.000 0.906 70 K CB 0.982 33.507 32.500 0.041 0.000 1.051 70 K HN 0.359 nan 8.250 nan 0.000 0.491 71 H N -0.928 118.274 119.070 0.221 0.000 1.719 71 H HA 0.068 4.625 4.556 0.001 0.000 0.154 71 H C -0.089 175.440 175.328 0.334 0.000 1.014 71 H CA 0.167 56.359 56.048 0.240 0.000 1.028 71 H CB 0.104 29.895 29.762 0.048 0.000 0.866 71 H HN 0.470 nan 8.280 nan 0.000 0.314 72 S N 1.207 116.990 115.700 0.138 0.000 2.549 72 S HA 0.021 4.492 4.470 0.001 0.000 0.286 72 S C 1.517 176.098 174.600 -0.032 0.000 1.314 72 S CA 0.122 58.344 58.200 0.037 0.000 1.062 72 S CB 0.565 63.772 63.200 0.011 0.000 0.865 72 S HN 0.537 nan 8.310 nan 0.000 0.498 73 R N 2.235 122.717 120.500 -0.029 0.000 2.096 73 R HA -0.085 4.255 4.340 0.001 0.000 0.235 73 R C 1.838 177.991 176.300 -0.245 0.000 1.127 73 R CA 2.158 58.094 56.100 -0.273 0.000 0.968 73 R CB -0.416 29.889 30.300 0.007 0.000 0.861 73 R HN 0.874 nan 8.270 nan 0.000 0.440 74 T N -3.214 111.276 114.554 -0.107 0.000 2.987 74 T HA 0.179 4.530 4.350 0.001 0.000 0.248 74 T C 0.922 175.589 174.700 -0.056 0.000 0.997 74 T CA -0.512 61.550 62.100 -0.064 0.000 1.013 74 T CB -0.040 68.822 68.868 -0.010 0.000 1.077 74 T HN 0.046 nan 8.240 nan 0.000 0.483 75 R N 0.881 121.357 120.500 -0.040 0.000 2.623 75 R HA 0.214 4.554 4.340 0.001 0.000 0.271 75 R C -0.066 176.238 176.300 0.007 0.000 1.043 75 R CA -0.411 55.681 56.100 -0.013 0.000 1.083 75 R CB 0.145 30.435 30.300 -0.017 0.000 0.974 75 R HN 0.386 nan 8.270 nan 0.000 0.436 76 Y N 3.521 123.751 120.300 -0.117 0.000 2.370 76 Y HA 0.373 4.924 4.550 0.001 0.000 0.377 76 Y C -0.421 175.416 175.900 -0.105 0.000 1.371 76 Y CA -0.816 57.202 58.100 -0.136 0.000 1.756 76 Y CB 0.642 39.028 38.460 -0.123 0.000 1.693 76 Y HN 0.687 nan 8.280 nan 0.000 0.595 77 R N 1.700 121.743 120.500 -0.761 0.000 4.287 77 R HA 0.145 4.486 4.340 0.001 0.000 0.240 77 R C -0.909 175.210 176.300 -0.301 0.000 1.008 77 R CA 0.065 55.766 56.100 -0.665 0.000 1.248 77 R CB -0.034 29.814 30.300 -0.753 0.000 1.227 77 R HN 0.819 nan 8.270 nan 0.000 0.590 78 N N 2.019 120.614 118.700 -0.175 0.000 2.980 78 N HA -0.176 4.565 4.740 0.001 0.000 0.213 78 N C 0.238 175.721 175.510 -0.044 0.000 0.892 78 N CA 1.805 54.806 53.050 -0.081 0.000 1.025 78 N CB -0.783 37.659 38.487 -0.075 0.000 1.030 78 N HN 0.490 nan 8.380 nan 0.000 0.585 79 I N 0.837 121.351 120.570 -0.093 0.000 3.345 79 I HA 0.071 4.242 4.170 0.001 0.000 0.258 79 I C 1.232 177.337 176.117 -0.020 0.000 1.134 79 I CA 0.634 61.873 61.300 -0.102 0.000 1.457 79 I CB -0.839 36.979 38.000 -0.303 0.000 1.425 79 I HN 0.263 nan 8.210 nan 0.000 0.461 80 E N 2.748 122.921 120.200 -0.045 0.000 2.349 80 E HA 0.292 4.642 4.350 0.001 0.000 0.262 80 E C -0.347 176.284 176.600 0.051 0.000 1.088 80 E CA -0.556 55.853 56.400 0.016 0.000 0.899 80 E CB 1.355 31.058 29.700 0.005 0.000 1.044 80 E HN -0.003 nan 8.360 nan 0.000 0.420 81 K N 2.583 123.023 120.400 0.067 0.000 2.397 81 K HA 0.407 4.728 4.320 0.001 0.000 0.253 81 K C -1.654 174.977 176.600 0.051 0.000 0.932 81 K CA -0.561 55.767 56.287 0.068 0.000 0.795 81 K CB 1.292 33.840 32.500 0.080 0.000 1.159 81 K HN 0.661 nan 8.250 nan 0.000 0.424 82 I N 3.394 123.988 120.570 0.040 0.000 2.355 82 I HA 0.323 4.493 4.170 0.001 0.000 0.288 82 I C -0.624 175.497 176.117 0.008 0.000 0.999 82 I CA -0.661 60.642 61.300 0.005 0.000 1.163 82 I CB 1.936 39.916 38.000 -0.033 0.000 1.316 82 I HN 0.561 nan 8.210 nan 0.000 0.454 83 S N 6.685 122.392 115.700 0.011 0.000 2.503 83 S HA 0.626 5.096 4.470 0.001 0.000 0.301 83 S C -0.167 174.434 174.600 0.001 0.000 1.087 83 S CA -0.861 57.342 58.200 0.006 0.000 1.042 83 S CB 1.965 65.171 63.200 0.009 0.000 1.043 83 S HN 0.383 nan 8.310 nan 0.000 0.489 84 M N 2.063 121.659 119.600 -0.008 0.000 2.267 84 M HA 0.471 4.952 4.480 0.001 0.000 0.303 84 M C -0.425 175.864 176.300 -0.018 0.000 1.164 84 M CA -0.391 54.904 55.300 -0.008 0.000 1.060 84 M CB -0.043 32.551 32.600 -0.011 0.000 1.455 84 M HN 0.491 nan 8.290 nan 0.000 0.483 85 L N 0.834 122.047 121.223 -0.016 0.000 2.295 85 L HA 0.271 4.611 4.340 0.001 0.000 0.285 85 L C 1.246 178.095 176.870 -0.035 0.000 1.035 85 L CA -0.148 54.675 54.840 -0.029 0.000 0.806 85 L CB 1.595 43.648 42.059 -0.010 0.000 1.214 85 L HN 0.805 nan 8.230 nan 0.000 0.426 86 E N 1.854 122.016 120.200 -0.062 0.000 2.075 86 E HA -0.025 4.326 4.350 0.001 0.000 0.190 86 E C -0.107 176.484 176.600 -0.016 0.000 0.969 86 E CA 0.740 57.120 56.400 -0.034 0.000 0.815 86 E CB 0.656 30.328 29.700 -0.046 0.000 0.776 86 E HN 0.330 nan 8.360 nan 0.000 0.457 87 K N 0.007 120.378 120.400 -0.047 0.000 2.557 87 K HA 0.405 4.726 4.320 0.001 0.000 0.261 87 K C -1.907 174.645 176.600 -0.079 0.000 0.932 87 K CA -0.349 55.899 56.287 -0.065 0.000 0.829 87 K CB 1.304 33.825 32.500 0.035 0.000 1.358 87 K HN -0.008 nan 8.250 nan 0.000 0.430 88 I N 4.044 124.529 120.570 -0.141 0.000 2.441 88 I HA 0.418 4.588 4.170 0.001 0.000 0.295 88 I C -1.000 175.046 176.117 -0.119 0.000 0.994 88 I CA -0.889 60.397 61.300 -0.023 0.000 1.144 88 I CB 1.333 39.345 38.000 0.019 0.000 1.314 88 I HN 0.533 nan 8.210 nan 0.000 0.445 89 Y N 6.279 126.739 120.300 0.267 0.000 2.332 89 Y HA 0.528 5.079 4.550 0.001 0.000 0.326 89 Y C -0.266 175.893 175.900 0.431 0.000 0.978 89 Y CA -0.545 57.761 58.100 0.345 0.000 1.205 89 Y CB 1.485 40.148 38.460 0.339 0.000 1.131 89 Y HN 0.334 nan 8.280 nan 0.000 0.462 90 I N 3.342 124.186 120.570 0.457 0.000 2.385 90 I HA 0.157 4.328 4.170 0.001 0.000 0.294 90 I C 0.368 176.654 176.117 0.282 0.000 0.988 90 I CA -0.785 60.708 61.300 0.320 0.000 1.265 90 I CB 0.709 38.843 38.000 0.224 0.000 1.388 90 I HN 0.588 nan 8.210 nan 0.000 0.480 91 H N 8.594 127.559 119.070 -0.175 0.000 3.125 91 H HA 0.004 4.560 4.556 0.001 0.000 0.310 91 H C -1.588 173.694 175.328 -0.077 0.000 0.980 91 H CA -0.913 54.814 56.048 -0.536 0.000 1.422 91 H CB 1.160 30.436 29.762 -0.809 0.000 1.432 91 H HN 0.392 nan 8.280 nan 0.000 0.577 92 P HA -0.141 nan 4.420 nan 0.000 0.218 92 P C 0.436 177.858 177.300 0.204 0.000 1.148 92 P CA 1.373 64.543 63.100 0.118 0.000 0.822 92 P CB 0.287 32.012 31.700 0.041 0.000 0.784 93 R N -1.335 119.398 120.500 0.387 0.000 2.633 93 R HA 0.124 4.465 4.340 0.001 0.000 0.348 93 R C 0.132 176.475 176.300 0.072 0.000 1.100 93 R CA -0.741 55.462 56.100 0.173 0.000 1.068 93 R CB -0.431 29.935 30.300 0.110 0.000 1.351 93 R HN 0.130 nan 8.270 nan 0.000 0.575 94 Y N 2.080 122.398 120.300 0.031 0.000 2.770 94 Y HA -0.044 4.507 4.550 0.001 0.000 0.342 94 Y C 0.156 176.071 175.900 0.025 0.000 1.221 94 Y CA -0.679 57.421 58.100 0.001 0.000 1.560 94 Y CB -0.086 38.430 38.460 0.094 0.000 1.213 94 Y HN -0.071 nan 8.280 nan 0.000 0.525 95 N N 8.510 127.066 118.700 -0.240 0.000 3.245 95 N HA -0.029 4.711 4.740 0.001 0.000 0.296 95 N C 0.080 175.269 175.510 -0.535 0.000 1.254 95 N CA -0.375 52.436 53.050 -0.399 0.000 1.190 95 N CB -0.426 37.911 38.487 -0.250 0.000 1.460 95 N HN 0.825 nan 8.380 nan 0.000 0.538 96 W N 2.468 123.250 121.300 -0.864 0.000 2.785 96 W HA 0.083 4.743 4.660 0.001 0.000 0.396 96 W C 0.871 177.189 176.519 -0.335 0.000 0.946 96 W CA -0.546 56.401 57.345 -0.664 0.000 2.096 96 W CB -0.874 28.171 29.460 -0.692 0.000 0.812 96 W HN 0.447 nan 8.180 nan 0.000 0.674 97 E N 3.005 123.010 120.200 -0.325 0.000 2.627 97 E HA -0.392 3.958 4.350 0.001 0.000 0.249 97 E C 1.045 177.474 176.600 -0.285 0.000 1.012 97 E CA 3.325 59.566 56.400 -0.265 0.000 1.272 97 E CB -0.468 29.085 29.700 -0.245 0.000 1.200 97 E HN 0.513 nan 8.360 nan 0.000 0.495 98 N N -1.117 117.399 118.700 -0.307 0.000 2.217 98 N HA 0.047 4.788 4.740 0.001 0.000 0.239 98 N C -0.083 175.180 175.510 -0.411 0.000 1.330 98 N CA 0.224 53.012 53.050 -0.437 0.000 0.838 98 N CB 0.509 38.767 38.487 -0.381 0.000 1.287 98 N HN 0.249 nan 8.380 nan 0.000 0.498 99 L N 0.535 121.630 121.223 -0.214 0.000 4.040 99 L HA -0.188 4.153 4.340 0.001 0.000 0.410 99 L C -0.479 176.463 176.870 0.119 0.000 1.187 99 L CA 0.272 55.134 54.840 0.037 0.000 0.956 99 L CB -2.396 39.674 42.059 0.019 0.000 2.022 99 L HN 0.368 nan 8.230 nan 0.000 0.897 100 D N 1.183 121.590 120.400 0.011 0.000 2.488 100 D HA 0.175 4.815 4.640 0.001 0.000 0.238 100 D C 0.962 177.289 176.300 0.045 0.000 1.138 100 D CA 0.442 54.459 54.000 0.027 0.000 0.873 100 D CB 0.301 41.072 40.800 -0.049 0.000 1.183 100 D HN 0.296 nan 8.370 nan 0.000 0.458 101 R N 1.428 121.925 120.500 -0.004 0.000 3.261 101 R HA -0.204 4.137 4.340 0.001 0.000 0.257 101 R C -0.776 175.514 176.300 -0.016 0.000 1.014 101 R CA 0.392 56.400 56.100 -0.154 0.000 0.681 101 R CB -1.517 28.455 30.300 -0.547 0.000 1.155 101 R HN 0.371 nan 8.270 nan 0.000 0.424 102 D N 1.429 121.887 120.400 0.097 0.000 2.483 102 D HA 0.410 5.050 4.640 0.001 0.000 0.220 102 D C -0.239 176.061 176.300 -0.001 0.000 1.173 102 D CA 0.039 54.086 54.000 0.077 0.000 0.964 102 D CB 0.245 41.185 40.800 0.233 0.000 1.046 102 D HN 0.387 nan 8.370 nan 0.000 0.517 103 I N 1.242 121.755 120.570 -0.093 0.000 2.842 103 I HA 0.655 4.825 4.170 0.001 0.000 0.297 103 I C -1.948 174.180 176.117 0.020 0.000 1.380 103 I CA -0.553 60.749 61.300 0.004 0.000 1.018 103 I CB 1.737 39.775 38.000 0.064 0.000 1.311 103 I HN 0.322 nan 8.210 nan 0.000 0.439 104 A N 6.853 129.798 122.820 0.208 0.000 2.594 104 A HA 0.829 5.149 4.320 0.001 0.000 0.295 104 A C -2.197 175.650 177.584 0.439 0.000 1.071 104 A CA -0.500 51.746 52.037 0.347 0.000 0.685 104 A CB 1.810 20.911 19.000 0.168 0.000 1.285 104 A HN 0.628 nan 8.150 nan 0.000 0.405 105 L N 1.026 122.561 121.223 0.520 0.000 2.341 105 L HA 0.754 5.094 4.340 0.001 0.000 0.267 105 L C -0.632 176.520 176.870 0.470 0.000 1.009 105 L CA -0.491 54.611 54.840 0.436 0.000 0.819 105 L CB 2.195 44.432 42.059 0.297 0.000 1.323 105 L HN 0.796 nan 8.230 nan 0.000 0.425 106 M N 2.750 122.600 119.600 0.416 0.000 2.213 106 M HA 0.368 4.848 4.480 0.001 0.000 0.286 106 M C -1.069 175.284 176.300 0.088 0.000 1.008 106 M CA -0.752 54.697 55.300 0.249 0.000 0.937 106 M CB 2.304 34.992 32.600 0.148 0.000 1.600 106 M HN 0.191 nan 8.290 nan 0.000 0.450 107 K N 3.584 123.866 120.400 -0.197 0.000 2.227 107 K HA 0.591 4.911 4.320 0.001 0.000 0.280 107 K C -1.337 175.009 176.600 -0.424 0.000 1.041 107 K CA -0.145 55.672 56.287 -0.784 0.000 0.905 107 K CB 0.691 32.490 32.500 -1.168 0.000 1.068 107 K HN 0.713 nan 8.250 nan 0.000 0.470 108 L N 5.141 126.125 121.223 -0.398 0.000 2.395 108 L HA 0.201 4.542 4.340 0.001 0.000 0.269 108 L C 1.516 178.276 176.870 -0.183 0.000 1.133 108 L CA -0.593 54.125 54.840 -0.203 0.000 0.812 108 L CB 0.864 42.844 42.059 -0.132 0.000 1.125 108 L HN 0.708 nan 8.230 nan 0.000 0.452 109 K N 1.504 121.843 120.400 -0.101 0.000 2.074 109 K HA -0.082 4.238 4.320 0.001 0.000 0.209 109 K C 0.174 176.736 176.600 -0.063 0.000 1.048 109 K CA 1.618 57.865 56.287 -0.066 0.000 0.926 109 K CB 0.036 32.514 32.500 -0.036 0.000 0.713 109 K HN 0.507 nan 8.250 nan 0.000 0.444 110 K N 0.209 120.571 120.400 -0.064 0.000 2.502 110 K HA 0.291 4.612 4.320 0.001 0.000 0.257 110 K C -2.640 173.921 176.600 -0.065 0.000 0.938 110 K CA -1.901 54.352 56.287 -0.057 0.000 0.819 110 K CB 2.367 34.846 32.500 -0.035 0.000 1.333 110 K HN -0.143 nan 8.250 nan 0.000 0.434 111 P HA -0.021 nan 4.420 nan 0.000 0.269 111 P C -0.681 176.587 177.300 -0.054 0.000 1.217 111 P CA -0.382 62.676 63.100 -0.069 0.000 0.783 111 P CB 0.649 32.299 31.700 -0.082 0.000 0.898 112 V N 0.732 120.623 119.914 -0.038 0.000 2.667 112 V HA 0.627 4.747 4.120 0.001 0.000 0.308 112 V C -0.242 175.803 176.094 -0.082 0.000 1.048 112 V CA -0.929 61.370 62.300 -0.002 0.000 0.928 112 V CB 1.570 33.448 31.823 0.092 0.000 1.004 112 V HN 0.796 nan 8.190 nan 0.000 0.444 113 A N 5.549 128.338 122.820 -0.052 0.000 2.354 113 A HA 0.699 5.019 4.320 0.001 0.000 0.269 113 A C -0.510 177.124 177.584 0.083 0.000 1.109 113 A CA -0.261 51.711 52.037 -0.108 0.000 0.800 113 A CB 0.078 19.051 19.000 -0.044 0.000 1.045 113 A HN 0.636 nan 8.150 nan 0.000 0.489 114 F N 1.210 121.176 119.950 0.027 0.000 2.378 114 F HA 0.577 5.105 4.527 0.001 0.000 0.319 114 F C 1.293 177.121 175.800 0.048 0.000 1.155 114 F CA -0.150 57.877 58.000 0.045 0.000 1.157 114 F CB 1.046 40.070 39.000 0.040 0.000 1.252 114 F HN 0.804 nan 8.300 nan 0.000 0.550 115 S N -0.763 115.089 115.700 0.253 0.000 2.755 115 S HA 0.311 4.782 4.470 0.001 0.000 0.286 115 S C -0.050 174.501 174.600 -0.083 0.000 1.207 115 S CA -0.699 57.544 58.200 0.070 0.000 0.892 115 S CB 1.073 64.319 63.200 0.077 0.000 1.240 115 S HN 0.324 nan 8.310 nan 0.000 0.525 116 D N -0.073 120.093 120.400 -0.389 0.000 2.264 116 D HA 0.108 4.749 4.640 0.001 0.000 0.208 116 D C 0.670 176.618 176.300 -0.587 0.000 0.966 116 D CA 1.361 54.998 54.000 -0.605 0.000 0.864 116 D CB -0.237 39.990 40.800 -0.956 0.000 0.933 116 D HN 0.567 nan 8.370 nan 0.000 0.499 117 Y N -0.685 119.600 120.300 -0.026 0.000 2.430 117 Y HA 0.381 4.931 4.550 0.001 0.000 0.248 117 Y C 0.682 176.564 175.900 -0.031 0.000 1.108 117 Y CA -0.343 57.725 58.100 -0.052 0.000 1.264 117 Y CB 0.850 39.291 38.460 -0.031 0.000 1.172 117 Y HN -0.198 nan 8.280 nan 0.000 0.520 118 I N 0.518 121.161 120.570 0.123 0.000 2.468 118 I HA 0.376 4.546 4.170 0.001 0.000 0.285 118 I C -1.300 174.866 176.117 0.083 0.000 1.039 118 I CA -0.492 60.887 61.300 0.132 0.000 1.074 118 I CB 1.698 39.822 38.000 0.206 0.000 1.228 118 I HN 0.067 nan 8.210 nan 0.000 0.436 119 H N 7.100 126.074 119.070 -0.160 0.000 3.140 119 H HA 0.330 4.886 4.556 -0.000 0.000 0.336 119 H C -2.969 172.274 175.328 -0.141 0.000 1.142 119 H CA -0.768 55.058 56.048 -0.370 0.000 1.308 119 H CB 2.878 32.515 29.762 -0.207 0.000 1.970 119 H HN 0.214 nan 8.280 nan 0.000 0.521 120 P HA 0.113 nan 4.420 nan 0.000 0.277 120 P C -0.512 176.861 177.300 0.123 0.000 1.240 120 P CA -0.369 62.674 63.100 -0.095 0.000 0.798 120 P CB 1.805 33.357 31.700 -0.248 0.000 0.979 121 V N 2.567 122.464 119.914 -0.028 0.000 2.785 121 V HA 0.143 4.264 4.120 0.001 0.000 0.300 121 V C 0.124 176.044 176.094 -0.290 0.000 1.062 121 V CA -0.285 61.707 62.300 -0.513 0.000 1.029 121 V CB 0.916 32.145 31.823 -0.990 0.000 1.024 121 V HN 0.700 nan 8.190 nan 0.000 0.477 122 C N 5.758 124.839 119.300 -0.364 0.000 2.534 122 C HA 0.446 4.906 4.460 0.001 0.000 0.385 122 C C 0.232 175.187 174.990 -0.059 0.000 1.264 122 C CA -0.833 58.036 59.018 -0.249 0.000 2.342 122 C CB -0.203 27.200 27.740 -0.560 0.000 2.564 122 C HN 0.695 nan 8.230 nan 0.000 0.603 123 L N 4.059 125.339 121.223 0.094 0.000 2.325 123 L HA 0.406 4.747 4.340 0.001 0.000 0.279 123 L C -2.027 175.055 176.870 0.353 0.000 1.054 123 L CA -1.492 53.472 54.840 0.206 0.000 0.804 123 L CB 0.876 43.021 42.059 0.143 0.000 1.200 123 L HN 0.417 nan 8.230 nan 0.000 0.436 124 P HA 0.088 nan 4.420 nan 0.000 0.271 124 P C -1.294 176.044 177.300 0.062 0.000 1.218 124 P CA -0.407 62.730 63.100 0.061 0.000 0.780 124 P CB 0.496 32.160 31.700 -0.060 0.000 0.901 125 D N 1.808 122.134 120.400 -0.123 0.000 2.423 125 D HA 0.124 4.764 4.640 0.001 0.000 0.255 125 D C 1.149 177.163 176.300 -0.477 0.000 1.174 125 D CA -0.649 53.294 54.000 -0.096 0.000 1.008 125 D CB 0.993 41.753 40.800 -0.067 0.000 1.101 125 D HN 0.257 nan 8.370 nan 0.000 0.516 126 R N 0.180 120.414 120.500 -0.444 0.000 2.091 126 R HA -0.226 4.115 4.340 0.001 0.000 0.238 126 R C 1.946 177.943 176.300 -0.505 0.000 1.136 126 R CA 2.071 57.721 56.100 -0.749 0.000 0.959 126 R CB -0.296 29.948 30.300 -0.092 0.000 0.856 126 R HN 0.670 nan 8.270 nan 0.000 0.437 127 E N -0.126 119.893 120.200 -0.302 0.000 2.047 127 E HA -0.075 4.275 4.350 0.001 0.000 0.191 127 E C -0.225 176.202 176.600 -0.288 0.000 0.987 127 E CA 1.229 57.489 56.400 -0.233 0.000 0.799 127 E CB -0.005 29.604 29.700 -0.152 0.000 0.752 127 E HN 0.256 nan 8.360 nan 0.000 0.449 128 T N 2.126 116.458 114.554 -0.369 0.000 2.792 128 T HA 0.058 4.408 4.350 0.001 0.000 0.286 128 T C 0.721 175.173 174.700 -0.413 0.000 0.970 128 T CA 0.691 62.519 62.100 -0.453 0.000 1.187 128 T CB 0.397 68.798 68.868 -0.777 0.000 0.915 128 T HN 0.309 nan 8.240 nan 0.000 0.529 129 L N 1.443 122.633 121.223 -0.056 0.000 1.988 129 L HA -0.125 4.216 4.340 0.001 0.000 0.490 129 L C 0.556 177.409 176.870 -0.028 0.000 0.728 129 L CA 0.227 55.098 54.840 0.053 0.000 3.008 129 L CB -1.035 40.988 42.059 -0.059 0.000 0.828 129 L HN 0.434 nan 8.230 nan 0.000 0.711 130 L N 3.502 124.606 121.223 -0.198 0.000 2.376 130 L HA 0.212 4.552 4.340 0.001 0.000 0.250 130 L C 0.393 177.057 176.870 -0.342 0.000 1.335 130 L CA 1.145 55.793 54.840 -0.319 0.000 1.214 130 L CB -0.172 41.651 42.059 -0.393 0.000 1.395 130 L HN 0.133 nan 8.230 nan 0.000 0.424 131 Q N 1.728 121.258 119.800 -0.450 0.000 2.397 131 Q HA 0.603 4.944 4.340 0.001 0.000 0.275 131 Q C -0.304 175.404 176.000 -0.487 0.000 1.090 131 Q CA -0.921 54.547 55.803 -0.559 0.000 0.809 131 Q CB 1.745 29.933 28.738 -0.917 0.000 1.362 131 Q HN 0.365 nan 8.270 nan 0.000 0.431 132 A N 0.485 123.112 122.820 -0.322 0.000 2.565 132 A HA 0.389 4.710 4.320 0.001 0.000 0.237 132 A C 1.263 178.755 177.584 -0.154 0.000 1.053 132 A CA 1.418 53.334 52.037 -0.202 0.000 0.755 132 A CB -0.651 18.257 19.000 -0.154 0.000 0.980 132 A HN 1.166 nan 8.150 nan 0.000 0.506 133 G N 0.794 109.566 108.800 -0.047 0.000 2.317 133 G HA2 -0.221 3.740 3.960 0.001 0.000 0.227 133 G HA3 -0.221 3.740 3.960 0.001 0.000 0.227 133 G C 0.137 175.159 174.900 0.204 0.000 1.042 133 G CA 0.281 45.419 45.100 0.064 0.000 0.623 133 G HN 0.804 nan 8.290 nan 0.000 0.509 134 Y N 2.385 122.657 120.300 -0.048 0.000 2.425 134 Y HA 0.545 5.096 4.550 0.001 0.000 0.331 134 Y C 1.190 177.082 175.900 -0.014 0.000 1.157 134 Y CA -0.738 57.338 58.100 -0.040 0.000 1.372 134 Y CB 0.589 39.013 38.460 -0.059 0.000 1.253 134 Y HN 0.173 nan 8.280 nan 0.000 0.536 135 K N 1.732 122.202 120.400 0.116 0.000 2.110 135 K HA 0.686 5.007 4.320 0.001 0.000 0.263 135 K C 0.294 176.901 176.600 0.013 0.000 0.975 135 K CA -0.634 55.690 56.287 0.061 0.000 0.895 135 K CB 1.596 34.104 32.500 0.013 0.000 1.060 135 K HN 0.845 nan 8.250 nan 0.000 0.448 136 G N 0.939 109.667 108.800 -0.119 0.000 2.816 136 G HA2 0.544 4.505 3.960 0.001 0.000 0.288 136 G HA3 0.544 4.505 3.960 0.001 0.000 0.288 136 G C -1.414 173.087 174.900 -0.665 0.000 1.334 136 G CA -0.687 44.041 45.100 -0.621 0.000 0.978 136 G HN 0.540 nan 8.290 nan 0.000 0.493 137 R N -0.663 119.458 120.500 -0.632 0.000 2.599 137 R HA 0.672 5.012 4.340 0.001 0.000 0.295 137 R C -1.641 174.473 176.300 -0.309 0.000 0.963 137 R CA -0.457 55.465 56.100 -0.297 0.000 0.883 137 R CB 2.168 32.430 30.300 -0.063 0.000 1.171 137 R HN 0.345 nan 8.270 nan 0.000 0.450 138 V N 2.732 122.568 119.914 -0.130 0.000 2.680 138 V HA 0.557 4.677 4.120 0.001 0.000 0.309 138 V C -0.313 175.778 176.094 -0.005 0.000 1.052 138 V CA -0.664 61.641 62.300 0.009 0.000 0.908 138 V CB 2.064 33.985 31.823 0.163 0.000 1.001 138 V HN 1.029 nan 8.190 nan 0.000 0.431 139 T N 0.051 114.600 114.554 -0.009 0.000 2.906 139 T HA 0.982 5.333 4.350 0.001 0.000 0.295 139 T C -0.164 174.448 174.700 -0.146 0.000 1.075 139 T CA -0.366 61.663 62.100 -0.118 0.000 1.005 139 T CB 2.168 70.930 68.868 -0.177 0.000 1.136 139 T HN 1.576 nan 8.240 nan 0.000 0.498 140 G N -0.549 108.060 108.800 -0.319 0.000 2.328 140 G HA2 0.359 4.319 3.960 0.001 0.000 0.299 140 G HA3 0.359 4.319 3.960 0.001 0.000 0.299 140 G C -1.294 173.394 174.900 -0.354 0.000 1.435 140 G CA -0.881 44.032 45.100 -0.312 0.000 0.865 140 G HN 0.689 nan 8.290 nan 0.000 0.601 141 W N 1.138 122.462 121.300 0.041 0.000 3.067 141 W HA 0.402 5.062 4.660 0.000 0.000 0.417 141 W C 1.048 177.590 176.519 0.037 0.000 1.029 141 W CA -0.114 57.248 57.345 0.027 0.000 1.992 141 W CB 0.847 30.325 29.460 0.030 0.000 1.122 141 W HN 0.819 nan 8.180 nan 0.000 0.681 142 G N 1.358 110.275 108.800 0.194 0.000 2.588 142 G HA2 0.036 3.997 3.960 0.001 0.000 0.278 142 G HA3 0.036 3.997 3.960 0.001 0.000 0.278 142 G C 0.297 175.262 174.900 0.109 0.000 1.307 142 G CA -0.539 44.650 45.100 0.148 0.000 1.016 142 G HN -0.106 nan 8.290 nan 0.000 0.503 143 N N -0.542 118.212 118.700 0.089 0.000 2.395 143 N HA -0.001 4.739 4.740 0.001 0.000 0.246 143 N C 1.381 176.927 175.510 0.059 0.000 1.246 143 N CA -0.100 52.992 53.050 0.070 0.000 0.879 143 N CB 1.157 39.680 38.487 0.060 0.000 1.098 143 N HN 0.317 nan 8.380 nan 0.000 0.444 144 L N 0.382 121.635 121.223 0.050 0.000 2.478 144 L HA 0.073 4.414 4.340 0.001 0.000 0.223 144 L C 0.651 177.543 176.870 0.036 0.000 1.140 144 L CA 1.000 55.864 54.840 0.040 0.000 0.842 144 L CB -0.096 41.983 42.059 0.035 0.000 0.953 144 L HN 0.376 nan 8.230 nan 0.000 0.452 145 K N -1.200 119.222 120.400 0.037 0.000 2.556 145 K HA 0.105 4.426 4.320 0.001 0.000 0.274 145 K C 0.224 176.845 176.600 0.035 0.000 0.966 145 K CA -0.541 55.766 56.287 0.033 0.000 0.865 145 K CB 2.327 34.843 32.500 0.027 0.000 1.444 145 K HN -0.248 nan 8.250 nan 0.000 0.433 146 E N 0.380 120.599 120.200 0.032 0.000 2.118 146 E HA -0.126 4.225 4.350 0.001 0.000 0.195 146 E C 0.042 176.660 176.600 0.030 0.000 0.992 146 E CA 1.452 57.872 56.400 0.032 0.000 0.804 146 E CB 0.227 29.944 29.700 0.029 0.000 0.741 146 E HN 0.550 nan 8.360 nan 0.000 0.458 147 T N -2.383 112.187 114.554 0.026 0.000 3.149 147 T HA 0.379 4.730 4.350 0.001 0.000 0.373 147 T C 0.261 174.975 174.700 0.024 0.000 1.364 147 T CA -0.308 61.806 62.100 0.023 0.000 1.110 147 T CB -0.704 68.176 68.868 0.019 0.000 1.127 147 T HN 0.378 nan 8.240 nan 0.000 0.576 151 Q N 1.862 121.692 119.800 0.050 0.000 2.256 151 Q HA 0.625 4.966 4.340 0.001 0.000 0.257 151 Q C -2.076 173.965 176.000 0.069 0.000 0.936 151 Q CA -2.028 53.816 55.803 0.069 0.000 0.903 151 Q CB 2.426 31.202 28.738 0.064 0.000 1.263 151 Q HN 0.467 nan 8.270 nan 0.000 0.440 152 P HA 0.140 nan 4.420 nan 0.000 0.276 152 P C 0.012 177.364 177.300 0.086 0.000 1.244 152 P CA -0.239 62.906 63.100 0.074 0.000 0.801 152 P CB 1.072 32.813 31.700 0.068 0.000 1.006 153 S N 0.088 115.818 115.700 0.051 0.000 2.461 153 S HA 0.092 4.563 4.470 0.001 0.000 0.228 153 S C 0.824 175.449 174.600 0.042 0.000 1.005 153 S CA 0.353 58.578 58.200 0.043 0.000 0.942 153 S CB -0.180 63.033 63.200 0.022 0.000 0.776 153 S HN 0.323 nan 8.310 nan 0.000 0.514 154 V N 0.940 120.863 119.914 0.015 0.000 3.114 154 V HA 0.457 4.578 4.120 0.001 0.000 0.308 154 V C -0.859 175.154 176.094 -0.134 0.000 1.168 154 V CA -1.300 60.925 62.300 -0.125 0.000 1.015 154 V CB 2.077 33.721 31.823 -0.298 0.000 1.050 154 V HN 0.434 nan 8.190 nan 0.000 0.433 155 L N 4.208 125.264 121.223 -0.279 0.000 2.615 155 L HA 0.118 4.458 4.340 0.001 0.000 0.284 155 L C 0.100 176.747 176.870 -0.371 0.000 1.237 155 L CA 1.031 55.504 54.840 -0.612 0.000 0.905 155 L CB 0.167 41.886 42.059 -0.566 0.000 1.149 155 L HN 0.625 nan 8.230 nan 0.000 0.499 156 Q N 3.978 123.565 119.800 -0.355 0.000 2.235 156 Q HA 0.574 4.915 4.340 0.001 0.000 0.256 156 Q C -0.962 174.934 176.000 -0.173 0.000 0.951 156 Q CA -0.514 55.178 55.803 -0.185 0.000 0.890 156 Q CB 2.310 30.982 28.738 -0.110 0.000 1.279 156 Q HN 0.573 nan 8.270 nan 0.000 0.444 157 V N 1.397 121.250 119.914 -0.102 0.000 2.789 157 V HA 0.759 4.880 4.120 0.001 0.000 0.311 157 V C -1.495 174.582 176.094 -0.029 0.000 1.073 157 V CA -0.680 61.571 62.300 -0.081 0.000 0.921 157 V CB 2.263 34.030 31.823 -0.093 0.000 1.009 157 V HN 0.532 nan 8.190 nan 0.000 0.426 158 V N 5.989 125.897 119.914 -0.011 0.000 2.851 158 V HA 0.646 4.766 4.120 0.001 0.000 0.307 158 V C -1.142 174.964 176.094 0.019 0.000 1.129 158 V CA -0.702 61.616 62.300 0.029 0.000 0.932 158 V CB 2.594 34.455 31.823 0.063 0.000 1.024 158 V HN 1.003 nan 8.190 nan 0.000 0.426 159 N N 6.149 124.877 118.700 0.045 0.000 2.455 159 N HA 0.707 5.447 4.740 0.001 0.000 0.280 159 N C -1.065 174.472 175.510 0.046 0.000 1.055 159 N CA -0.098 52.967 53.050 0.025 0.000 0.961 159 N CB 1.597 40.117 38.487 0.055 0.000 1.121 159 N HN 0.606 nan 8.380 nan 0.000 0.476 160 L N 2.587 123.790 121.223 -0.034 0.000 2.409 160 L HA 0.583 4.923 4.340 0.001 0.000 0.262 160 L C -2.478 174.331 176.870 -0.102 0.000 0.992 160 L CA -1.860 52.904 54.840 -0.126 0.000 0.817 160 L CB 3.314 45.385 42.059 0.020 0.000 1.350 160 L HN 0.277 nan 8.230 nan 0.000 0.411 161 P HA 0.326 nan 4.420 nan 0.000 0.290 161 P C -0.621 176.658 177.300 -0.035 0.000 1.275 161 P CA -0.456 62.582 63.100 -0.104 0.000 0.841 161 P CB 1.404 32.998 31.700 -0.176 0.000 1.042 162 I N 1.731 122.310 120.570 0.015 0.000 2.648 162 I HA 0.078 4.249 4.170 0.001 0.000 0.284 162 I C 0.580 176.628 176.117 -0.115 0.000 1.153 162 I CA -0.101 61.163 61.300 -0.059 0.000 1.426 162 I CB 0.519 38.446 38.000 -0.122 0.000 1.381 162 I HN 0.034 nan 8.210 nan 0.000 0.571 163 V N 5.569 125.383 119.914 -0.166 0.000 2.547 163 V HA 0.173 4.294 4.120 0.001 0.000 0.299 163 V C -0.122 175.848 176.094 -0.207 0.000 1.040 163 V CA -0.867 61.285 62.300 -0.246 0.000 0.913 163 V CB 1.811 33.332 31.823 -0.503 0.000 0.992 163 V HN 0.663 nan 8.190 nan 0.000 0.449 164 E N 2.337 122.430 120.200 -0.179 0.000 2.442 164 E HA 0.066 4.417 4.350 0.001 0.000 0.262 164 E C 1.032 177.565 176.600 -0.112 0.000 1.004 164 E CA 0.112 56.437 56.400 -0.126 0.000 0.928 164 E CB 0.327 29.969 29.700 -0.097 0.000 0.937 164 E HN 0.519 nan 8.360 nan 0.000 0.446 165 R N 3.739 124.205 120.500 -0.057 0.000 2.083 165 R HA -0.129 4.211 4.340 0.001 0.000 0.237 165 R C -0.841 175.461 176.300 0.003 0.000 1.137 165 R CA 1.507 57.602 56.100 -0.008 0.000 0.951 165 R CB -0.933 29.381 30.300 0.024 0.000 0.851 165 R HN 0.446 nan 8.270 nan 0.000 0.434 166 P HA -0.143 nan 4.420 nan 0.000 0.216 166 P C 1.216 178.520 177.300 0.005 0.000 1.150 166 P CA 1.184 64.288 63.100 0.007 0.000 0.837 166 P CB 0.063 31.762 31.700 -0.002 0.000 0.786 167 V N -0.873 119.016 119.914 -0.042 0.000 2.407 167 V HA -0.273 3.848 4.120 0.001 0.000 0.248 167 V C 2.494 178.544 176.094 -0.073 0.000 1.055 167 V CA 1.872 64.129 62.300 -0.071 0.000 1.049 167 V CB -1.508 30.214 31.823 -0.169 0.000 0.662 167 V HN 0.220 nan 8.190 nan 0.000 0.455 168 c N -0.273 118.267 118.600 -0.100 0.000 2.436 168 c HA -0.178 4.392 4.570 0.001 0.000 0.277 168 c C 2.787 177.026 174.090 0.249 0.000 1.241 168 c CA 1.389 57.737 56.329 0.033 0.000 1.721 168 c CB -0.908 41.627 42.510 0.043 0.000 2.043 168 c HN 0.574 nan 8.230 nan 0.000 0.472 169 K N 0.682 121.185 120.400 0.171 0.000 2.032 169 K HA -0.191 4.129 4.320 0.001 0.000 0.209 169 K C 1.202 177.889 176.600 0.145 0.000 1.048 169 K CA 1.929 58.311 56.287 0.159 0.000 0.927 169 K CB -0.233 32.328 32.500 0.101 0.000 0.712 169 K HN 0.430 nan 8.250 nan 0.000 0.441 170 D N -0.329 120.144 120.400 0.123 0.000 2.363 170 D HA -0.062 4.578 4.640 0.001 0.000 0.220 170 D C 1.586 177.978 176.300 0.153 0.000 0.994 170 D CA 0.762 54.831 54.000 0.115 0.000 0.890 170 D CB 0.279 41.132 40.800 0.087 0.000 0.906 170 D HN 0.287 nan 8.370 nan 0.000 0.530 171 S N -1.385 114.449 115.700 0.224 0.000 2.528 171 S HA 0.040 4.510 4.470 0.001 0.000 0.219 171 S C 0.939 175.685 174.600 0.243 0.000 0.985 171 S CA -0.005 58.360 58.200 0.276 0.000 0.914 171 S CB 0.418 63.899 63.200 0.468 0.000 0.776 171 S HN 0.081 nan 8.310 nan 0.000 0.526 172 T N -0.232 114.455 114.554 0.222 0.000 2.868 172 T HA 0.496 4.847 4.350 0.001 0.000 0.306 172 T C -0.003 174.765 174.700 0.114 0.000 1.224 172 T CA -0.794 61.419 62.100 0.188 0.000 1.012 172 T CB 1.754 70.777 68.868 0.258 0.000 1.221 172 T HN 0.102 nan 8.240 nan 0.000 0.499 173 R N 1.453 121.994 120.500 0.070 0.000 2.246 173 R HA 0.364 4.704 4.340 0.001 0.000 0.199 173 R C 0.661 176.951 176.300 -0.015 0.000 0.984 173 R CA 0.177 56.292 56.100 0.025 0.000 1.015 173 R CB 0.080 30.384 30.300 0.007 0.000 0.930 173 R HN 0.559 nan 8.270 nan 0.000 0.475 174 I N 1.702 122.250 120.570 -0.036 0.000 2.634 174 I HA 0.000 4.171 4.170 0.001 0.000 0.284 174 I C 0.707 176.766 176.117 -0.096 0.000 1.124 174 I CA -0.127 61.079 61.300 -0.156 0.000 1.417 174 I CB 0.605 38.366 38.000 -0.398 0.000 1.396 174 I HN 0.030 nan 8.210 nan 0.000 0.571 175 R N 6.995 127.419 120.500 -0.128 0.000 2.316 175 R HA 0.318 4.659 4.340 0.001 0.000 0.314 175 R C -0.465 175.823 176.300 -0.020 0.000 1.069 175 R CA -0.386 55.679 56.100 -0.059 0.000 0.959 175 R CB 0.372 30.630 30.300 -0.070 0.000 0.987 175 R HN 0.628 nan 8.270 nan 0.000 0.446 176 I N 1.531 122.132 120.570 0.052 0.000 2.488 176 I HA 0.512 4.683 4.170 0.001 0.000 0.299 176 I C -0.108 176.073 176.117 0.107 0.000 0.984 176 I CA -0.507 60.867 61.300 0.124 0.000 1.250 176 I CB 2.017 40.137 38.000 0.200 0.000 1.389 176 I HN 0.669 nan 8.210 nan 0.000 0.488 177 T N 0.072 114.705 114.554 0.131 0.000 2.888 177 T HA 0.372 4.722 4.350 0.001 0.000 0.288 177 T C 0.368 175.135 174.700 0.111 0.000 1.063 177 T CA -0.580 61.574 62.100 0.089 0.000 1.010 177 T CB 1.603 70.503 68.868 0.053 0.000 1.214 177 T HN 0.622 nan 8.240 nan 0.000 0.533 178 D N 0.484 120.920 120.400 0.060 0.000 2.348 178 D HA -0.002 4.638 4.640 0.001 0.000 0.216 178 D C 1.093 177.409 176.300 0.027 0.000 0.970 178 D CA 0.558 54.580 54.000 0.037 0.000 0.889 178 D CB -0.113 40.673 40.800 -0.022 0.000 0.912 178 D HN 0.470 nan 8.370 nan 0.000 0.524 179 N N 0.009 118.746 118.700 0.061 0.000 2.434 179 N HA 0.054 4.795 4.740 0.001 0.000 0.196 179 N C 0.258 175.916 175.510 0.248 0.000 1.183 179 N CA 0.304 53.412 53.050 0.098 0.000 0.849 179 N CB 0.459 38.965 38.487 0.032 0.000 0.992 179 N HN 0.296 nan 8.380 nan 0.000 0.460 180 M N -0.183 119.597 119.600 0.300 0.000 2.593 180 M HA 0.475 4.955 4.480 0.001 0.000 0.290 180 M C -1.117 175.419 176.300 0.393 0.000 1.244 180 M CA -1.045 54.438 55.300 0.306 0.000 0.857 180 M CB 2.546 35.340 32.600 0.324 0.000 1.738 180 M HN -0.058 nan 8.290 nan 0.000 0.461 181 F N -0.381 119.655 119.950 0.144 0.000 2.664 181 F HA 0.929 5.457 4.527 0.001 0.000 0.317 181 F C -0.952 174.760 175.800 -0.148 0.000 1.108 181 F CA -1.360 56.634 58.000 -0.010 0.000 0.957 181 F CB 0.955 39.865 39.000 -0.149 0.000 1.365 181 F HN 0.842 nan 8.300 nan 0.000 0.475 182 c N 1.555 120.035 118.600 -0.199 0.000 2.779 182 c HA 1.025 5.595 4.570 0.001 0.000 0.314 182 c C -0.709 173.238 174.090 -0.239 0.000 1.231 182 c CA -0.091 55.911 56.329 -0.545 0.000 1.652 182 c CB 0.864 42.641 42.510 -1.222 0.000 2.198 182 c HN 1.620 nan 8.230 nan 0.000 0.483 183 A N 1.426 124.157 122.820 -0.148 0.000 2.517 183 A HA 0.709 5.030 4.320 0.001 0.000 0.297 183 A C -1.562 176.083 177.584 0.103 0.000 1.050 183 A CA -0.446 51.573 52.037 -0.030 0.000 0.694 183 A CB 0.561 19.530 19.000 -0.052 0.000 1.277 183 A HN 0.920 nan 8.150 nan 0.000 0.400 184 Y N 1.274 121.678 120.300 0.173 0.000 2.336 184 Y HA 0.247 4.797 4.550 0.001 0.000 0.331 184 Y C 1.571 177.593 175.900 0.204 0.000 1.211 184 Y CA 0.306 58.500 58.100 0.157 0.000 1.346 184 Y CB 1.029 39.543 38.460 0.089 0.000 1.271 184 Y HN 0.779 nan 8.280 nan 0.000 0.538 185 K N 1.241 121.869 120.400 0.380 0.000 2.366 185 K HA -0.050 4.271 4.320 0.001 0.000 0.198 185 K C 0.103 176.810 176.600 0.179 0.000 1.044 185 K CA 0.344 56.814 56.287 0.304 0.000 0.973 185 K CB -0.058 32.586 32.500 0.239 0.000 0.767 185 K HN 0.606 nan 8.250 nan 0.000 0.475 186 K N 0.574 120.743 120.400 -0.386 0.000 2.734 186 K HA -0.264 4.057 4.320 0.001 0.000 0.553 186 K C -0.246 176.091 176.600 -0.439 0.000 2.461 186 K CA 1.205 57.141 56.287 -0.585 0.000 1.892 186 K CB 0.002 31.774 32.500 -1.213 0.000 1.781 186 K HN 0.168 nan 8.250 nan 0.000 0.604 187 R N -0.438 119.945 120.500 -0.196 0.000 2.922 187 R HA 0.795 5.136 4.340 0.001 0.000 0.256 187 R C -0.456 175.951 176.300 0.178 0.000 1.138 187 R CA -0.725 55.399 56.100 0.040 0.000 0.995 187 R CB 2.279 32.586 30.300 0.012 0.000 1.226 187 R HN 0.829 nan 8.270 nan 0.000 0.481 188 G N 0.825 109.727 108.800 0.170 0.000 2.326 188 G HA2 0.250 4.211 3.960 0.001 0.000 0.478 188 G HA3 0.250 4.211 3.960 0.001 0.000 0.478 188 G C -2.050 172.939 174.900 0.147 0.000 1.551 188 G CA -0.668 44.531 45.100 0.165 0.000 0.946 188 G HN 0.542 nan 8.290 nan 0.000 0.671 189 D N -0.742 119.729 120.400 0.118 0.000 2.742 189 D HA 0.736 5.377 4.640 0.001 0.000 0.262 189 D C 0.261 176.628 176.300 0.111 0.000 1.240 189 D CA 0.635 54.703 54.000 0.113 0.000 0.752 189 D CB 1.694 42.535 40.800 0.068 0.000 1.290 189 D HN 1.166 nan 8.370 nan 0.000 0.420 190 A N 0.114 123.006 122.820 0.120 0.000 2.246 190 A HA 0.755 5.076 4.320 0.001 0.000 0.291 190 A C -0.035 177.588 177.584 0.064 0.000 1.103 190 A CA -0.215 51.882 52.037 0.100 0.000 0.844 190 A CB 0.850 19.913 19.000 0.105 0.000 1.136 190 A HN 0.643 nan 8.150 nan 0.000 0.500 191 c N -1.368 117.273 118.600 0.069 0.000 3.335 191 c HA 0.632 5.202 4.570 0.001 0.000 0.356 191 c C -0.542 173.599 174.090 0.085 0.000 1.570 191 c CA -0.480 55.889 56.329 0.068 0.000 1.271 191 c CB 0.844 43.392 42.510 0.064 0.000 1.873 191 c HN 0.993 nan 8.230 nan 0.000 0.439 192 E N 0.194 120.445 120.200 0.086 0.000 2.413 192 E HA 0.422 4.772 4.350 0.001 0.000 0.263 192 E C 0.963 177.630 176.600 0.111 0.000 1.015 192 E CA 1.901 58.362 56.400 0.103 0.000 0.916 192 E CB 0.258 30.009 29.700 0.085 0.000 0.947 192 E HN 1.261 nan 8.360 nan 0.000 0.440 193 G N 2.826 111.704 108.800 0.130 0.000 2.241 193 G HA2 -0.287 3.674 3.960 0.001 0.000 0.244 193 G HA3 -0.287 3.674 3.960 0.001 0.000 0.244 193 G C 0.724 175.719 174.900 0.158 0.000 0.998 193 G CA 0.296 45.477 45.100 0.135 0.000 0.621 193 G HN 0.584 nan 8.290 nan 0.000 0.519 194 D N 0.932 121.418 120.400 0.144 0.000 2.354 194 D HA 0.201 4.842 4.640 0.001 0.000 0.209 194 D C 1.317 177.706 176.300 0.147 0.000 1.015 194 D CA 0.615 54.700 54.000 0.141 0.000 0.867 194 D CB 0.184 41.052 40.800 0.113 0.000 0.933 194 D HN 0.357 nan 8.370 nan 0.000 0.520 195 S N -0.584 115.209 115.700 0.155 0.000 2.558 195 S HA 0.287 4.758 4.470 0.001 0.000 0.291 195 S C 1.545 176.203 174.600 0.096 0.000 1.306 195 S CA 0.897 59.190 58.200 0.154 0.000 1.056 195 S CB 1.043 64.358 63.200 0.191 0.000 0.836 195 S HN 0.485 nan 8.310 nan 0.000 0.504 196 G N 2.061 110.920 108.800 0.099 0.000 2.284 196 G HA2 -0.179 3.782 3.960 0.001 0.000 0.230 196 G HA3 -0.179 3.782 3.960 0.001 0.000 0.230 196 G C 0.420 175.418 174.900 0.162 0.000 1.021 196 G CA -0.090 45.071 45.100 0.102 0.000 0.619 196 G HN 1.141 nan 8.290 nan 0.000 0.510 197 G N 1.434 110.341 108.800 0.178 0.000 2.569 197 G HA2 0.558 4.519 3.960 0.001 0.000 0.249 197 G HA3 0.558 4.519 3.960 0.001 0.000 0.249 197 G C -2.100 172.939 174.900 0.233 0.000 1.216 197 G CA -0.154 45.061 45.100 0.193 0.000 0.845 197 G HN 0.372 nan 8.290 nan 0.000 0.568 198 P HA 0.262 nan 4.420 nan 0.000 0.290 198 P C -1.178 176.289 177.300 0.278 0.000 1.276 198 P CA -0.600 62.651 63.100 0.252 0.000 0.808 198 P CB 1.351 33.176 31.700 0.208 0.000 0.966 199 F N 5.320 125.366 119.950 0.161 0.000 2.391 199 F HA 0.396 4.924 4.527 0.001 0.000 0.359 199 F C -0.456 175.411 175.800 0.113 0.000 1.122 199 F CA -0.516 57.533 58.000 0.081 0.000 1.120 199 F CB 0.614 39.556 39.000 -0.095 0.000 1.142 199 F HN 0.169 nan 8.300 nan 0.000 0.483 200 V N 4.814 124.662 119.914 -0.110 0.000 2.864 200 V HA 0.708 4.828 4.120 0.001 0.000 0.314 200 V C -0.746 175.392 176.094 0.072 0.000 1.073 200 V CA -1.016 61.338 62.300 0.091 0.000 0.956 200 V CB 2.068 34.008 31.823 0.195 0.000 1.023 200 V HN 0.826 nan 8.190 nan 0.000 0.435 201 M N 2.934 122.643 119.600 0.182 0.000 2.393 201 M HA 0.523 5.004 4.480 0.001 0.000 0.299 201 M C -0.880 175.381 176.300 -0.064 0.000 1.103 201 M CA -0.543 54.794 55.300 0.061 0.000 0.910 201 M CB 2.658 35.293 32.600 0.057 0.000 1.659 201 M HN 0.841 nan 8.290 nan 0.000 0.445 202 K N 1.513 121.623 120.400 -0.482 0.000 2.248 202 K HA 0.364 4.685 4.320 0.001 0.000 0.281 202 K C 0.273 176.611 176.600 -0.437 0.000 1.054 202 K CA -0.150 55.574 56.287 -0.939 0.000 0.903 202 K CB 1.533 32.960 32.500 -1.788 0.000 1.077 202 K HN 0.748 nan 8.250 nan 0.000 0.474 203 S N 3.823 119.386 115.700 -0.230 0.000 2.211 203 S HA -0.149 4.321 4.470 0.001 0.000 0.158 203 S C 0.895 175.402 174.600 -0.155 0.000 1.361 203 S CA 1.177 59.315 58.200 -0.104 0.000 2.285 203 S CB -0.523 62.731 63.200 0.090 0.000 0.432 203 S HN 1.045 nan 8.310 nan 0.000 0.351 204 N N 0.722 119.414 118.700 -0.014 0.000 2.178 204 N HA -0.373 4.367 4.740 0.001 0.000 0.229 204 N C -0.240 175.251 175.510 -0.031 0.000 1.390 204 N CA 1.191 54.240 53.050 -0.002 0.000 0.820 204 N CB -1.523 36.988 38.487 0.041 0.000 1.303 204 N HN 0.594 nan 8.380 nan 0.000 0.628 205 N N -0.804 117.850 118.700 -0.077 0.000 2.714 205 N HA -0.175 4.566 4.740 0.001 0.000 0.250 205 N C -0.755 174.646 175.510 -0.182 0.000 1.117 205 N CA 1.369 54.329 53.050 -0.150 0.000 0.719 205 N CB -0.900 37.526 38.487 -0.102 0.000 1.081 205 N HN 0.626 nan 8.380 nan 0.000 0.557 206 R N -1.112 119.292 120.500 -0.160 0.000 2.573 206 R HA 0.365 4.705 4.340 0.001 0.000 0.272 206 R C -0.218 175.860 176.300 -0.369 0.000 1.009 206 R CA -0.511 55.450 56.100 -0.232 0.000 1.059 206 R CB 0.622 30.697 30.300 -0.376 0.000 1.112 206 R HN 0.094 nan 8.270 nan 0.000 0.517 207 W N 1.728 122.848 121.300 -0.301 0.000 2.331 207 W HA 0.256 4.916 4.660 0.000 0.000 0.306 207 W C -0.572 175.606 176.519 -0.570 0.000 1.162 207 W CA -0.035 57.122 57.345 -0.313 0.000 1.232 207 W CB 0.458 29.762 29.460 -0.259 0.000 1.235 207 W HN 0.391 nan 8.180 nan 0.000 0.479 208 Y N 1.629 121.912 120.300 -0.028 0.000 2.377 208 Y HA 0.206 4.757 4.550 0.001 0.000 0.339 208 Y C 0.382 176.257 175.900 -0.042 0.000 1.011 208 Y CA -1.204 56.856 58.100 -0.067 0.000 1.093 208 Y CB 1.554 39.983 38.460 -0.052 0.000 1.201 208 Y HN 0.312 nan 8.280 nan 0.000 0.455 209 Q N 3.722 123.565 119.800 0.071 0.000 2.337 209 Q HA 0.177 4.518 4.340 0.001 0.000 0.255 209 Q C 0.020 176.145 176.000 0.208 0.000 0.997 209 Q CA -0.354 55.512 55.803 0.105 0.000 0.925 209 Q CB 0.604 29.362 28.738 0.035 0.000 1.212 209 Q HN 0.773 nan 8.270 nan 0.000 0.436 210 M N 2.124 121.887 119.600 0.272 0.000 2.486 210 M HA 0.271 4.752 4.480 0.001 0.000 0.264 210 M C 0.727 177.233 176.300 0.344 0.000 1.125 210 M CA 0.507 55.936 55.300 0.215 0.000 1.144 210 M CB 0.206 32.861 32.600 0.092 0.000 1.353 210 M HN 0.577 nan 8.290 nan 0.000 0.466 211 G N 0.434 109.524 108.800 0.484 0.000 2.680 211 G HA2 0.756 4.716 3.960 0.001 0.000 0.290 211 G HA3 0.756 4.716 3.960 0.001 0.000 0.290 211 G C -1.389 173.733 174.900 0.370 0.000 1.355 211 G CA -0.585 44.786 45.100 0.452 0.000 0.903 211 G HN 0.134 nan 8.290 nan 0.000 0.474 212 I N 0.528 121.284 120.570 0.310 0.000 2.498 212 I HA 0.255 4.425 4.170 0.001 0.000 0.290 212 I C -0.021 176.253 176.117 0.261 0.000 1.032 212 I CA -1.089 60.382 61.300 0.285 0.000 1.073 212 I CB 2.355 40.481 38.000 0.211 0.000 1.251 212 I HN 0.131 nan 8.210 nan 0.000 0.426 213 V N 4.775 124.847 119.914 0.263 0.000 2.539 213 V HA -0.061 4.060 4.120 0.001 0.000 0.300 213 V C 0.893 177.015 176.094 0.046 0.000 1.019 213 V CA 0.854 63.178 62.300 0.041 0.000 1.160 213 V CB 0.762 32.648 31.823 0.106 0.000 0.901 213 V HN 0.991 nan 8.190 nan 0.000 0.481 214 S N 4.931 120.584 115.700 -0.079 0.000 3.249 214 S HA 0.341 4.811 4.470 0.001 0.000 0.237 214 S C -0.073 174.676 174.600 0.249 0.000 1.007 214 S CA 0.031 58.335 58.200 0.173 0.000 0.811 214 S CB 0.542 63.871 63.200 0.215 0.000 0.832 214 S HN 0.891 nan 8.310 nan 0.000 0.573 215 W N -0.081 121.173 121.300 -0.078 0.000 3.005 215 W HA 0.630 5.291 4.660 0.001 0.000 0.343 215 W C -0.621 175.908 176.519 0.017 0.000 1.243 215 W CA -0.559 56.747 57.345 -0.065 0.000 1.186 215 W CB 0.363 29.761 29.460 -0.104 0.000 1.453 215 W HN 0.525 nan 8.180 nan 0.000 0.575 216 G N 0.397 109.417 108.800 0.367 0.000 2.523 216 G HA2 0.464 4.425 3.960 0.001 0.000 0.291 216 G HA3 0.464 4.425 3.960 0.001 0.000 0.291 216 G C -2.154 172.924 174.900 0.298 0.000 1.450 216 G CA -0.826 44.415 45.100 0.236 0.000 0.790 216 G HN 0.522 nan 8.290 nan 0.000 0.496 220 c N 0.434 119.055 118.600 0.035 0.000 3.236 220 c HA 0.801 5.372 4.570 0.001 0.000 0.208 220 c C 0.155 174.258 174.090 0.021 0.000 1.879 220 c CA -0.569 55.779 56.329 0.032 0.000 1.262 220 c CB -1.252 41.282 42.510 0.040 0.000 2.186 220 c HN 0.649 nan 8.230 nan 0.000 0.552 221 R N 0.286 120.768 120.500 -0.030 0.000 3.329 221 R HA 0.143 4.483 4.340 0.001 0.000 0.251 221 R C -2.105 174.148 176.300 -0.079 0.000 1.023 221 R CA -0.703 55.375 56.100 -0.037 0.000 1.009 221 R CB 0.697 30.982 30.300 -0.024 0.000 1.250 221 R HN 0.188 nan 8.270 nan 0.000 0.518 222 D N 0.728 121.094 120.400 -0.056 0.000 2.493 222 D HA 0.216 4.857 4.640 0.001 0.000 0.240 222 D C 1.377 177.617 176.300 -0.100 0.000 1.142 222 D CA 2.237 56.196 54.000 -0.069 0.000 0.872 222 D CB 0.872 41.657 40.800 -0.024 0.000 1.173 222 D HN 0.761 nan 8.370 nan 0.000 0.467 223 G N 1.572 110.270 108.800 -0.171 0.000 2.179 223 G HA2 -0.246 3.715 3.960 0.001 0.000 0.260 223 G HA3 -0.246 3.715 3.960 0.001 0.000 0.260 223 G C 0.336 175.076 174.900 -0.266 0.000 0.977 223 G CA 0.143 45.158 45.100 -0.142 0.000 0.641 223 G HN 0.413 nan 8.290 nan 0.000 0.533 224 K N -0.529 119.599 120.400 -0.453 0.000 2.267 224 K HA 0.773 5.093 4.320 0.001 0.000 0.246 224 K C -0.979 175.193 176.600 -0.713 0.000 0.954 224 K CA -0.728 55.357 56.287 -0.336 0.000 0.824 224 K CB 1.648 34.087 32.500 -0.102 0.000 1.167 224 K HN 0.194 nan 8.250 nan 0.000 0.431 225 Y N -1.315 118.972 120.300 -0.022 0.000 2.512 225 Y HA 0.432 4.983 4.550 0.001 0.000 0.348 225 Y C 0.860 176.582 175.900 -0.297 0.000 0.990 225 Y CA -1.112 56.878 58.100 -0.183 0.000 1.033 225 Y CB 1.979 40.240 38.460 -0.333 0.000 1.259 225 Y HN 0.692 nan 8.280 nan 0.000 0.461 226 G N 1.389 110.110 108.800 -0.131 0.000 2.483 226 G HA2 0.417 4.378 3.960 0.001 0.000 0.248 226 G HA3 0.417 4.378 3.960 0.001 0.000 0.248 226 G C -1.363 173.119 174.900 -0.697 0.000 1.248 226 G CA -0.105 44.820 45.100 -0.292 0.000 0.838 226 G HN 0.351 nan 8.290 nan 0.000 0.566 227 F N 0.063 119.467 119.950 -0.910 0.000 2.480 227 F HA 0.559 5.087 4.527 0.001 0.000 0.329 227 F C -0.419 174.727 175.800 -1.090 0.000 1.091 227 F CA -0.436 56.954 58.000 -1.018 0.000 0.972 227 F CB 2.143 40.163 39.000 -1.632 0.000 1.150 227 F HN 0.329 nan 8.300 nan 0.000 0.467 228 Y N -0.048 119.917 120.300 -0.559 0.000 2.462 228 Y HA 0.405 4.955 4.550 0.001 0.000 0.346 228 Y C 0.124 175.809 175.900 -0.359 0.000 0.976 228 Y CA -1.267 56.489 58.100 -0.575 0.000 1.044 228 Y CB 1.922 39.656 38.460 -1.210 0.000 1.230 228 Y HN 0.411 nan 8.280 nan 0.000 0.455 229 T N 2.739 117.322 114.554 0.047 0.000 2.870 229 T HA -0.030 4.321 4.350 0.001 0.000 0.300 229 T C -0.244 174.616 174.700 0.266 0.000 0.989 229 T CA -0.112 62.086 62.100 0.162 0.000 1.139 229 T CB -0.178 68.794 68.868 0.174 0.000 0.920 229 T HN 0.451 nan 8.240 nan 0.000 0.537 230 H N 4.294 123.515 119.070 0.252 0.000 3.089 230 H HA 0.150 4.707 4.556 0.001 0.000 0.262 230 H C 0.897 176.393 175.328 0.280 0.000 1.160 230 H CA -0.336 55.942 56.048 0.383 0.000 1.482 230 H CB 0.214 30.162 29.762 0.310 0.000 1.511 230 H HN 0.381 nan 8.280 nan 0.000 0.483 231 V N 6.366 126.527 119.914 0.412 0.000 2.358 231 V HA -0.251 3.870 4.120 0.001 0.000 0.246 231 V C 2.189 178.500 176.094 0.361 0.000 1.047 231 V CA 1.604 64.109 62.300 0.342 0.000 1.035 231 V CB -0.856 31.139 31.823 0.287 0.000 0.658 231 V HN 0.619 nan 8.190 nan 0.000 0.452 232 F N 1.583 121.716 119.950 0.305 0.000 2.095 232 F HA -0.207 4.320 4.527 0.001 0.000 0.298 232 F C 2.484 178.401 175.800 0.195 0.000 1.104 232 F CA 1.827 59.965 58.000 0.230 0.000 1.232 232 F CB -0.397 38.721 39.000 0.196 0.000 0.987 232 F HN -0.049 nan 8.300 nan 0.000 0.475 233 R N -0.143 120.391 120.500 0.057 0.000 2.355 233 R HA -0.069 4.272 4.340 0.001 0.000 0.219 233 R C 1.022 177.250 176.300 -0.120 0.000 1.107 233 R CA 1.035 57.004 56.100 -0.218 0.000 1.021 233 R CB -0.308 29.802 30.300 -0.316 0.000 0.852 233 R HN 0.378 nan 8.270 nan 0.000 0.475 234 L N -0.950 120.279 121.223 0.010 0.000 3.122 234 L HA 0.166 4.506 4.340 0.001 0.000 0.274 234 L C 1.555 178.524 176.870 0.165 0.000 1.222 234 L CA -0.106 54.806 54.840 0.119 0.000 1.028 234 L CB 0.395 42.556 42.059 0.170 0.000 1.386 234 L HN -0.100 nan 8.230 nan 0.000 0.578 235 K N 0.595 120.995 120.400 0.000 0.000 2.097 235 K HA -0.134 4.186 4.320 0.001 0.000 0.206 235 K C 1.907 178.505 176.600 -0.003 0.000 1.049 235 K CA 1.040 57.334 56.287 0.011 0.000 0.933 235 K CB 0.264 32.744 32.500 -0.034 0.000 0.717 235 K HN 0.118 nan 8.250 nan 0.000 0.442 236 K N -0.125 120.257 120.400 -0.031 0.000 2.074 236 K HA -0.218 4.102 4.320 0.001 0.000 0.209 236 K C 1.789 178.407 176.600 0.030 0.000 1.048 236 K CA 1.603 57.883 56.287 -0.012 0.000 0.926 236 K CB -0.446 32.048 32.500 -0.010 0.000 0.713 236 K HN 0.384 nan 8.250 nan 0.000 0.444 237 W N 1.776 123.046 121.300 -0.050 0.000 2.388 237 W HA -0.109 4.552 4.660 0.001 0.000 0.294 237 W C 1.732 178.190 176.519 -0.102 0.000 1.212 237 W CA 1.061 58.370 57.345 -0.061 0.000 1.271 237 W CB -0.263 29.196 29.460 -0.001 0.000 1.126 237 W HN -0.064 nan 8.180 nan 0.000 0.535 238 I N 0.706 121.203 120.570 -0.122 0.000 2.142 238 I HA -0.392 3.779 4.170 0.001 0.000 0.240 238 I C 2.585 178.392 176.117 -0.517 0.000 1.078 238 I CA 1.927 62.974 61.300 -0.420 0.000 1.343 238 I CB -0.838 37.090 38.000 -0.120 0.000 1.046 238 I HN 0.076 nan 8.210 nan 0.000 0.405 239 Q N 0.497 120.113 119.800 -0.307 0.000 2.061 239 Q HA -0.283 4.058 4.340 0.001 0.000 0.204 239 Q C 2.268 178.081 176.000 -0.312 0.000 0.984 239 Q CA 1.740 57.379 55.803 -0.273 0.000 0.846 239 Q CB -0.202 28.448 28.738 -0.146 0.000 0.902 239 Q HN 0.363 nan 8.270 nan 0.000 0.421 240 K N 0.198 120.420 120.400 -0.296 0.000 2.063 240 K HA -0.154 4.166 4.320 0.001 0.000 0.208 240 K C 1.961 178.329 176.600 -0.387 0.000 1.048 240 K CA 1.167 57.291 56.287 -0.271 0.000 0.928 240 K CB 0.043 32.424 32.500 -0.197 0.000 0.713 240 K HN 0.018 nan 8.250 nan 0.000 0.442 241 V N 1.156 120.670 119.914 -0.667 0.000 2.343 241 V HA -0.246 3.875 4.120 0.001 0.000 0.247 241 V C 2.164 177.857 176.094 -0.667 0.000 1.051 241 V CA 1.682 63.498 62.300 -0.806 0.000 1.036 241 V CB -0.294 30.755 31.823 -1.290 0.000 0.654 241 V HN 0.316 nan 8.190 nan 0.000 0.451 242 I N -0.058 120.049 120.570 -0.770 0.000 2.286 242 I HA -0.169 4.001 4.170 0.001 0.000 0.245 242 I C 2.224 178.210 176.117 -0.218 0.000 1.104 242 I CA 1.391 62.235 61.300 -0.760 0.000 1.397 242 I CB -0.382 37.043 38.000 -0.959 0.000 1.072 242 I HN 0.303 nan 8.210 nan 0.000 0.417 243 D N 0.256 120.540 120.400 -0.194 0.000 2.144 243 D HA -0.210 4.430 4.640 0.001 0.000 0.200 243 D C 2.028 178.332 176.300 0.006 0.000 0.978 243 D CA 1.118 55.080 54.000 -0.062 0.000 0.833 243 D CB -0.191 40.561 40.800 -0.079 0.000 0.961 243 D HN 0.340 nan 8.370 nan 0.000 0.470 244 Q N -0.862 118.925 119.800 -0.022 0.000 2.444 244 Q HA 0.046 4.387 4.340 0.001 0.000 0.206 244 Q C 0.490 176.544 176.000 0.090 0.000 0.948 244 Q CA -0.274 55.536 55.803 0.012 0.000 0.946 244 Q CB 0.065 28.784 28.738 -0.032 0.000 1.027 244 Q HN 0.170 nan 8.270 nan 0.000 0.513 245 F N 0.000 119.967 119.950 0.029 0.000 2.286 245 F HA 0.000 4.527 4.527 0.001 0.000 0.279 245 F CA 0.000 58.084 58.000 0.140 0.000 1.383 245 F CB 0.000 39.186 39.000 0.310 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574